4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline

C20H17N3O4S — CID 9461260

IUPAC4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
SMILESCc1ccc(S(=O)(=O)c2ccc(N/N=C\c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-15-2-10-19(11-3-15)28(26,27)20-12-6-17(7-13-20)22-21-14-16-4-8-18(9-5-16)23(24)25/h2-14,22H,1H3/b21-14-
InChIKeyLYRWPWXKXAQLTP-STZFKDTASA-N
MW395.44 g/mol
LogP4.18
Rot. Bonds6

About 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline

4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline (PubChem CID 9461260) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
PubChem CID9461260
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
SMILESCc1ccc(S(=O)(=O)c2ccc(N/N=C\c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-15-2-10-19(11-3-15)28(26,27)20-12-6-17(7-13-20)22-21-14-16-4-8-18(9-5-16)23(24)25/h2-14,22H,1H3/b21-14-
InChIKeyLYRWPWXKXAQLTP-STZFKDTASA-N
XLogP4.18
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
CID 110842153
4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
CID 40606782
4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
CID 110842146
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(4-nitrophenyl)methylideneamino]-4-(trifluoromethoxy)aniline
CID 67519187
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 6892752
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline (CID 9461260) is 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline is Cc1ccc(S(=O)(=O)c2ccc(N/N=C\c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline?
The InChIKey is LYRWPWXKXAQLTP-STZFKDTASA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-15-2-10-19(11-3-15)28(26,27)20-12-6-17(7-13-20)22-21-14-16-4-8-18(9-5-16)23(24)25/h2-14,22H,1H3/b21-14-.
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline?
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline has a molecular weight of 395.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline is sourced from PubChem (CID 9461260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).